3-[5-(4-bromophenyl)-1-(4-cyano-2-methylphenyl)pyrrol-2-yl]propanoic acid

C21H17BrN2O2 — CID 58305694

IUPAC3-[5-(4-bromophenyl)-1-(4-cyano-2-methylphenyl)pyrrol-2-yl]propanoic acid
SMILESCc1cc(C#N)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(Br)cc1
InChIInChI=1S/C21H17BrN2O2/c1-14-12-15(13-23)2-9-19(14)24-18(8-11-21(25)26)7-10-20(24)16-3-5-17(22)6-4-16/h2-7,9-10,12H,8,11H2,1H3,(H,25,26)
InChIKeyUIBKVCUXYXAIAX-UHFFFAOYSA-N
MW409.28 g/mol
LogP5.10
Rot. Bonds5

About 3-[5-(4-bromophenyl)-1-(4-cyano-2-methylphenyl)pyrrol-2-yl]propanoic acid

3-[5-(4-bromophenyl)-1-(4-cyano-2-methylphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 58305694) has the molecular formula C21H17BrN2O2 and a molecular weight of 409.28 g/mol. Its IUPAC name is 3-[5-(4-bromophenyl)-1-(4-cyano-2-methylphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-bromophenyl)-1-(4-cyano-2-methylphenyl)pyrrol-2-yl]propanoic acid
PubChem CID58305694
Molecular FormulaC21H17BrN2O2
Molecular Weight409.28 g/mol
Exact Mass408.05
IUPAC Name3-[5-(4-bromophenyl)-1-(4-cyano-2-methylphenyl)pyrrol-2-yl]propanoic acid
SMILESCc1cc(C#N)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(Br)cc1
InChIInChI=1S/C21H17BrN2O2/c1-14-12-15(13-23)2-9-19(14)24-18(8-11-21(25)26)7-10-20(24)16-3-5-17(22)6-4-16/h2-7,9-10,12H,8,11H2,1H3,(H,25,26)
InChIKeyUIBKVCUXYXAIAX-UHFFFAOYSA-N
XLogP5.10
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.28
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-bromophenyl)-1-(4-cyano-2-methylphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(4-bromophenyl)-1-(4-cyano-2-methylphenyl)pyrrol-2-yl]propanoic acid (CID 58305694) is 3-[5-(4-bromophenyl)-1-(4-cyano-2-methylphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-bromophenyl)-1-(4-cyano-2-methylphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-bromophenyl)-1-(4-cyano-2-methylphenyl)pyrrol-2-yl]propanoic acid is Cc1cc(C#N)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(Br)cc1.
What is the InChIKey of 3-[5-(4-bromophenyl)-1-(4-cyano-2-methylphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is UIBKVCUXYXAIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O2/c1-14-12-15(13-23)2-9-19(14)24-18(8-11-21(25)26)7-10-20(24)16-3-5-17(22)6-4-16/h2-7,9-10,12H,8,11H2,1H3,(H,25,26).
What are the key properties of 3-[5-(4-bromophenyl)-1-(4-cyano-2-methylphenyl)pyrrol-2-yl]propanoic acid?
3-[5-(4-bromophenyl)-1-(4-cyano-2-methylphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 409.28 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-bromophenyl)-1-(4-cyano-2-methylphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 58305694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).